#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1iur s HIS 2 N 0.00 3.60 0.30 1.12 0.09 -1.26 -5.08 115.29 114.06 1iur s HIS 2 Ca 0.00 1.08 -0.01 0.00 -0.00 0.00 0.00 55.06 56.13 1iur s HIS 2 Cb 0.00 -2.39 0.01 0.00 -0.00 0.00 0.00 32.58 30.20 1iur s HIS 2 CO 0.00 0.41 0.41 0.72 -0.00 0.00 0.00 174.74 176.28 1iur n HIS 3 N 0.75 -1.27 -1.44 1.40 -0.00 -1.26 -5.14 115.22 108.25 1iur n HIS 3 Ca -0.05 -2.02 0.10 0.00 -0.00 0.00 0.00 57.72 55.76 1iur n HIS 3 Cb 0.52 0.46 -0.06 0.00 -0.00 0.00 0.00 29.99 30.91 1iur n HIS 3 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 1iur n HIS 4 N -0.49 -3.91 -1.05 4.41 -0.00 -1.26 -4.90 115.22 108.02 1iur n HIS 4 Ca 0.01 2.14 -0.29 0.00 -0.00 0.00 0.00 57.72 59.59 1iur n HIS 4 Cb 0.50 -3.45 0.19 0.00 -0.00 0.00 0.00 29.99 27.22 1iur n HIS 4 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 1iur s HIS 5 N -4.71 1.98 0.69 4.41 4.02 -1.26 -5.05 115.29 115.38 1iur s HIS 5 Ca 0.00 1.07 -0.10 0.00 1.02 0.00 0.00 55.06 57.05 1iur s HIS 5 Cb 0.00 -3.22 0.16 0.00 -1.02 0.00 0.00 32.58 28.49 1iur s HIS 5 CO 0.00 -3.01 0.94 0.72 1.02 0.00 0.00 174.74 174.41 1iur n HIS 6 N -4.28 -3.78 -1.47 1.40 8.25 -1.26 -4.96 115.22 109.12 1iur n HIS 6 Ca 0.05 -0.98 0.12 0.00 -0.26 0.00 0.00 57.72 56.64 1iur n HIS 6 Cb 0.56 -0.72 -0.06 0.00 1.12 0.00 0.00 29.99 30.89 1iur n HIS 6 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 1iur n HIS 7 N -3.18 -3.97 -2.79 4.41 -0.00 -1.26 -4.99 115.22 103.45 1iur n HIS 7 Ca 0.12 2.18 -0.15 0.00 -0.00 0.00 0.00 57.72 59.87 1iur n HIS 7 Cb 0.44 -3.52 0.07 0.00 -0.00 0.00 0.00 29.99 26.97 1iur n HIS 7 CO 0.00 0.00 0.00 1.28 -0.00 0.00 0.00 176.34 177.62 1iur n LEU 8 N -3.75 0.00 -1.64 2.41 4.32 -1.26 -4.98 117.00 112.09 1iur n LEU 8 Ca -0.06 -1.70 0.00 0.00 -0.02 0.00 0.00 56.01 54.22 1iur n LEU 8 Cb 0.61 -0.39 0.00 0.00 -1.62 0.00 0.00 43.42 42.03 1iur n LEU 8 CO 0.03 -0.75 -0.34 0.52 -1.22 0.00 0.00 177.39 175.63 1iur n VAL 9 N -2.18-10.27 -0.26 4.08 0.31 -1.26 -4.76 118.33 103.99 1iur n VAL 9 Ca 0.12 2.43 0.18 0.00 -0.01 0.00 0.00 64.34 67.06 1iur n VAL 9 Cb 0.44 -4.60 0.48 0.00 -0.91 0.00 0.00 33.84 29.24 1iur n VAL 9 CO 0.00 0.00 0.00 -0.65 -1.32 0.00 0.00 176.83 174.86 1iur h PRO 10 N 3.06 0.46 -3.41 5.55 0.11 -2.00 -3.45 132.00 132.33 1iur h PRO 10 Ca 0.00 -0.03 -0.41 0.00 0.11 0.00 0.00 66.00 65.67 1iur h PRO 10 Cb 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 31.01 1iur h PRO 10 CO 0.00 0.30 -0.55 -2.13 -0.21 0.00 0.00 178.00 175.41 1iur n ARG 11 N -4.55 -2.53 0.00 1.05 3.00 -1.26 -4.77 116.66 107.61 1iur n ARG 11 Ca 0.20 0.98 0.00 0.00 -0.00 0.00 0.00 57.85 59.03 1iur n ARG 11 Cb 0.66 -5.70 0.00 0.00 0.00 0.00 0.00 32.46 27.42 1iur n ARG 11 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1iur n GLY 12 N -1.15 2.09 3.73 5.14 0.00 -1.26 -5.11 105.19 108.63 1iur n GLY 12 Ca -0.21 -0.08 -0.42 0.00 0.00 0.00 0.00 46.02 45.31 1iur n GLY 12 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1iur s SER 13 N 0.00 6.69 0.00 1.61 0.01 -1.26 -4.83 113.70 115.92 1iur s SER 13 Ca 0.00 2.53 0.00 0.00 1.31 0.00 0.00 55.95 59.79 1iur s SER 13 Cb 0.00 -2.60 0.00 0.00 0.21 0.00 0.00 66.02 63.63 1iur s SER 13 CO 0.00 -0.72 0.00 -0.38 0.41 0.00 0.00 173.24 172.55 1iur n ILE 14 N 3.46 0.00 0.16 1.44 2.08 -1.26 -4.79 119.36 120.45 1iur n ILE 14 Ca 0.11 0.00 -0.14 0.00 0.56 0.00 0.00 62.75 63.28 1iur n ILE 14 Cb 0.40 -0.30 -0.08 0.00 -0.75 0.00 0.00 39.64 38.91 1iur n ILE 14 CO 0.00 0.00 0.00 -0.07 0.56 0.00 0.00 176.55 177.04 1iur h LEU 15 N 0.00 -0.32 -1.94 1.39 -0.00 -1.98 -1.64 115.31 110.81 1iur h LEU 15 Ca 0.00 -0.12 0.02 0.00 -0.00 0.00 0.00 57.88 57.78 1iur h LEU 15 Cb 0.00 0.08 -0.01 0.00 -0.00 0.00 0.00 40.66 40.74 1iur h LEU 15 CO 0.00 -0.06 0.09 0.07 -0.00 0.00 0.00 178.44 178.54 1iur h LYS 16 N -0.59 0.08 -0.33 1.13 2.10 -1.98 -1.67 116.57 115.31 1iur h LYS 16 Ca -0.04 -0.00 -0.17 0.00 -2.00 0.00 0.00 60.65 58.43 1iur h LYS 16 Cb 0.43 -0.02 -0.00 0.00 -0.90 0.00 0.00 32.23 31.74 1iur h LYS 16 CO 0.06 0.05 -0.47 1.49 -2.00 0.00 0.00 179.45 178.58 1iur h GLU 17 N 0.08 0.91 0.00 0.07 4.81 -1.81 -3.04 114.58 115.60 1iur h GLU 17 Ca 0.05 -0.53 -0.07 0.00 -0.13 0.00 0.00 59.36 58.68 1iur h GLU 17 Cb 0.12 0.04 -0.01 0.00 0.63 0.00 0.00 28.75 29.53 1iur h GLU 17 CO -0.01 1.18 -0.34 0.28 -0.73 0.00 0.00 179.01 179.39 1iur h VAL 18 N 0.71 1.12 0.00 0.32 2.07 -0.40 -2.46 116.25 117.62 1iur h VAL 18 Ca 0.04 -1.22 -0.03 0.00 0.82 0.00 0.00 66.70 66.31 1iur h VAL 18 Cb 1.08 1.68 -0.00 0.00 -1.52 0.00 0.00 31.29 32.53 1iur h VAL 18 CO 0.11 0.34 -0.12 0.74 0.02 0.00 0.00 177.57 178.66 1iur h THR 19 N 0.00 0.60 0.05 2.57 2.02 -1.28 0.13 112.91 116.99 1iur h THR 19 Ca -0.00 -0.52 -0.17 0.00 0.77 0.00 0.00 66.41 66.49 1iur h THR 19 Cb 0.65 1.33 -0.01 0.00 -1.74 0.00 0.00 68.15 68.39 1iur h THR 19 CO 0.04 0.12 -0.88 0.28 0.37 0.00 0.00 175.52 175.45 1iur h SER 20 N 0.00 0.15 -0.25 4.18 0.02 -1.48 -3.19 113.55 112.98 1iur h SER 20 Ca -0.00 -0.80 -0.11 0.00 -0.84 0.00 0.00 61.79 60.04 1iur h SER 20 Cb 0.32 -0.05 -0.01 0.00 0.14 0.00 0.00 62.40 62.80 1iur h SER 20 CO 0.02 1.37 -0.23 1.62 -1.14 0.00 0.00 176.83 178.47 1iur h VAL 21 N -0.74 1.27 -0.41 2.27 3.04 -1.40 -1.45 116.25 118.83 1iur h VAL 21 Ca -0.21 -1.33 -0.03 0.00 -1.01 0.00 0.00 66.70 64.12 1iur h VAL 21 Cb 1.37 1.24 -0.02 0.00 -2.01 0.00 0.00 31.29 31.87 1iur h VAL 21 CO -0.04 0.44 0.14 1.62 -1.01 0.00 0.00 177.57 178.72 1iur h VAL 22 N 0.63 1.21 -0.25 1.51 3.04 -0.91 -2.51 116.25 118.98 1iur h VAL 22 Ca 0.09 -0.68 -0.14 0.00 -1.01 0.00 0.00 66.70 64.96 1iur h VAL 22 Cb 0.72 0.88 -0.01 0.00 -2.01 0.00 0.00 31.29 30.88 1iur h VAL 22 CO 0.06 0.24 -0.43 1.05 -1.01 0.00 0.00 177.57 177.48 1iur h GLU 23 N 0.52 0.61 0.00 4.17 4.11 -1.52 -2.66 114.58 119.80 1iur h GLU 23 Ca 0.13 -0.32 0.00 0.00 0.07 0.00 0.00 59.36 59.24 1iur h GLU 23 Cb 0.24 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.50 1iur h GLU 23 CO -0.01 0.92 0.00 1.96 0.07 0.00 0.00 179.01 181.95 1iur h GLN 24 N 0.49 0.00 -0.01 1.06 1.08 -1.07 -1.46 115.11 115.21 1iur h GLN 24 Ca 0.04 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.24 1iur h GLN 24 Cb 0.95 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.38 1iur h GLN 24 CO 0.09 0.00 -0.42 0.00 -0.95 0.00 0.00 178.83 177.55 1iur n ALA 25 N -1.84 3.42 -0.60 3.87 0.00 -0.96 -4.04 120.51 120.37 1iur n ALA 25 Ca 0.00 -0.45 -0.11 0.00 0.00 0.00 0.00 53.44 52.88 1iur n ALA 25 Cb 0.16 -1.04 0.18 0.00 0.00 0.00 0.00 19.45 18.76 1iur n ALA 25 CO 0.00 0.00 0.00 1.87 0.00 0.00 0.00 177.50 179.37 1iur n TRP 26 N -0.82 2.09 -0.37 0.00 -0.00 -0.55 -3.85 117.44 113.94 1iur n TRP 26 Ca 0.09 -1.23 0.00 0.00 -0.00 0.00 0.00 57.50 56.37 1iur n TRP 26 Cb 0.36 -0.67 0.00 0.00 -0.00 0.00 0.00 31.31 31.01 1iur n TRP 26 CO 0.00 0.00 0.00 0.36 -0.00 0.00 0.00 177.69 178.05 1iur n LYS 27 N -0.38 0.53 -4.02 5.87 -0.00 -1.26 -5.06 118.16 113.84 1iur n LYS 27 Ca 0.38 -0.69 -0.25 0.00 -0.00 0.00 0.00 58.31 57.75 1iur n LYS 27 Cb 1.26 -0.82 -0.04 0.00 -0.00 0.00 0.00 35.03 35.43 1iur n LYS 27 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1iur s LEU 28 N -0.29 4.06 0.08 -5.58 1.43 -1.25 -5.05 118.68 112.07 1iur s LEU 28 Ca 0.00 -0.01 -0.29 0.00 -1.03 0.00 0.00 54.13 52.80 1iur s LEU 28 Cb 0.00 -2.64 -0.13 0.00 0.03 0.00 0.00 46.19 43.45 1iur s LEU 28 CO 0.00 0.04 1.46 1.55 0.23 0.00 0.00 176.35 179.62 1iur h PRO 29 N 2.08 -0.71 0.00 1.29 0.13 -1.97 -3.44 132.00 129.39 1iur h PRO 29 Ca -0.48 0.05 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1iur h PRO 29 Cb 1.21 0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.50 1iur h PRO 29 CO 0.65 -0.47 0.00 -0.85 -0.23 0.00 0.00 178.00 177.10 1iur n GLU 30 N -4.94 0.00 0.13 0.86 0.28 -1.26 -4.92 120.64 110.80 1iur n GLU 30 Ca -0.09 0.00 -0.11 0.00 -0.16 0.00 0.00 57.16 56.81 1iur n GLU 30 Cb 0.36 0.00 -0.06 0.00 1.43 0.00 0.00 31.44 33.17 1iur n GLU 30 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 177.13 177.74 1iur h SER 31 N 0.00 -0.91 0.99 -1.84 0.02 -2.00 -1.46 113.55 108.35 1iur h SER 31 Ca 0.00 0.08 -0.09 0.00 -0.84 0.00 0.00 61.79 60.94 1iur h SER 31 Cb 0.00 0.32 -0.01 0.00 0.14 0.00 0.00 62.40 62.84 1iur h SER 31 CO 0.00 -0.38 -0.42 -0.33 -1.14 0.00 0.00 176.83 174.56 1iur h GLU 32 N -0.55 0.00 0.25 3.45 5.08 -1.95 -3.21 114.58 117.65 1iur h GLU 32 Ca -0.02 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.33 1iur h GLU 32 Cb 0.51 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.75 1iur h GLU 32 CO -0.10 0.42 -0.18 -0.09 -1.00 0.00 0.00 179.01 178.06 1iur h ARG 33 N 0.00 -0.39 -0.07 2.33 2.43 -1.75 -2.36 114.38 114.57 1iur h ARG 33 Ca -0.00 0.03 0.02 0.00 -0.81 0.00 0.00 59.98 59.21 1iur h ARG 33 Cb 1.03 0.09 -0.00 0.00 -0.42 0.00 0.00 29.97 30.67 1iur h ARG 33 CO 0.05 -0.26 0.15 1.57 -1.51 0.00 0.00 179.97 179.97 1iur h LYS 34 N -0.41 0.00 -0.05 0.20 2.10 -1.39 -0.37 116.57 116.66 1iur h LYS 34 Ca -0.03 0.00 -0.09 0.00 -2.00 0.00 0.00 60.65 58.53 1iur h LYS 34 Cb 0.34 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.65 1iur h LYS 34 CO 0.02 0.00 -0.37 0.87 -2.00 0.00 0.00 179.45 177.96 1iur h LYS 35 N 0.00 0.09 -0.35 0.07 1.57 -1.43 -1.98 116.57 114.54 1iur h LYS 35 Ca 0.03 -0.04 -0.12 0.00 -1.87 0.00 0.00 60.65 58.65 1iur h LYS 35 Cb 0.33 -0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.63 1iur h LYS 35 CO -0.00 0.46 -0.28 0.82 -0.57 0.00 0.00 179.45 179.87 1iur h ILE 36 N 0.08 1.28 0.01 1.86 1.08 -0.70 -2.44 117.51 118.67 1iur h ILE 36 Ca 0.01 -1.41 -0.21 0.00 -0.39 0.00 0.00 64.86 62.86 1iur h ILE 36 Cb 0.70 1.31 -0.01 0.00 -3.07 0.00 0.00 36.82 35.74 1iur h ILE 36 CO 0.05 0.47 -0.92 0.40 -0.69 0.00 0.00 178.15 177.46 1iur h ILE 37 N 0.64 1.50 0.00 -0.67 5.03 -1.58 -3.15 117.51 119.28 1iur h ILE 37 Ca 0.08 -2.70 -0.08 0.00 -0.12 0.00 0.00 64.86 62.04 1iur h ILE 37 Cb 0.80 2.53 -0.01 0.00 -3.03 0.00 0.00 36.82 37.11 1iur h ILE 37 CO 0.07 0.79 -0.38 0.03 -0.68 0.00 0.00 178.15 177.98 1iur h ARG 38 N 0.10 0.00 -0.01 2.37 3.08 -1.26 0.87 114.38 119.54 1iur h ARG 38 Ca -0.05 0.00 -0.16 0.00 0.07 0.00 0.00 59.98 59.84 1iur h ARG 38 Cb 1.57 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.60 1iur h ARG 38 CO 0.14 0.38 -0.74 -0.09 -1.07 0.00 0.00 179.97 178.59 1iur h ARG 39 N 0.00 0.06 0.01 0.04 2.43 -1.42 -2.02 114.38 113.48 1iur h ARG 39 Ca -0.00 -0.05 -0.34 0.00 -0.81 0.00 0.00 59.98 58.78 1iur h ARG 39 Cb 0.69 0.01 -0.06 0.00 -0.42 0.00 0.00 29.97 30.20 1iur h ARG 39 CO 0.05 0.77 -2.07 1.28 -1.51 0.00 0.00 179.97 178.49 1iur n LEU 40 N -3.69 0.64 -0.02 3.80 7.99 -1.03 -3.67 117.00 121.01 1iur n LEU 40 Ca -0.01 0.19 -0.14 0.00 -0.01 0.00 0.00 56.01 56.04 1iur n LEU 40 Cb 0.71 0.22 -0.02 0.00 -0.11 0.00 0.00 43.42 44.22 1iur n LEU 40 CO 0.44 0.48 0.37 0.22 -1.51 0.00 0.00 177.39 177.40 1iur h TYR 41 N 0.00 0.93 -0.45 -1.77 5.03 0.70 -0.81 116.97 120.61 1iur h TYR 41 Ca -0.43 -0.37 -0.01 0.00 2.58 0.00 0.00 58.73 60.50 1iur h TYR 41 Cb 2.12 -0.16 -0.01 0.00 1.55 0.00 0.00 36.73 40.23 1iur h TYR 41 CO 0.00 1.18 0.01 1.28 -1.32 0.00 0.00 178.16 179.31 1iur n LEU 42 N -3.95 4.70 0.00 2.82 4.77 -0.76 -3.86 117.00 120.73 1iur n LEU 42 Ca -0.05 -2.39 0.00 0.00 -0.03 0.00 0.00 56.01 53.54 1iur n LEU 42 Cb 0.68 -0.65 0.00 0.00 -2.33 0.00 0.00 43.42 41.12 1iur n LEU 42 CO 0.50 0.55 -0.30 1.17 -1.33 0.00 0.00 177.39 177.99 1iur n LYS 43 N 0.45 0.00 -0.86 3.23 0.00 -1.16 -4.77 118.16 115.05 1iur n LYS 43 Ca 0.22 0.00 -0.07 0.00 0.00 0.00 0.00 58.31 58.46 1iur n LYS 43 Cb 1.00 -0.77 0.24 0.00 0.00 0.00 0.00 35.03 35.50 1iur n LYS 43 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.40 178.31 1iur n TRP 44 N -2.13 2.09 -2.53 5.64 7.02 -0.32 -4.88 117.44 122.34 1iur n TRP 44 Ca 0.00 -1.09 -0.40 0.00 -1.02 0.00 0.00 57.50 54.98 1iur n TRP 44 Cb 0.30 -0.63 -0.05 0.00 -2.42 0.00 0.00 31.31 28.51 1iur n TRP 44 CO 0.00 0.00 0.00 -1.58 -2.02 0.00 0.00 177.69 174.09 1iur s HIS 45 N -2.54 3.65 0.08 -5.99 2.46 -1.25 -4.61 115.29 107.09 1iur s HIS 45 Ca 0.45 1.73 -0.14 0.00 0.47 0.00 0.00 55.06 57.56 1iur s HIS 45 Cb 0.36 -3.23 -0.19 0.00 -0.13 0.00 0.00 32.58 29.39 1iur s HIS 45 CO 0.11 -0.38 1.24 -1.00 -2.47 0.00 0.00 174.74 172.25 1iur h PRO 46 N 4.01 0.70 -0.07 2.88 0.13 -1.87 -1.78 132.00 136.00 1iur h PRO 46 Ca -0.46 -0.63 -0.01 0.00 -0.87 0.00 0.00 66.00 64.03 1iur h PRO 46 Cb 1.21 0.15 -0.00 0.00 0.13 0.00 0.00 31.00 32.49 1iur h PRO 46 CO 0.68 1.24 0.00 0.22 -0.23 0.00 0.00 178.00 179.91 1iur h ASP 47 N 0.38 0.08 0.19 1.44 1.82 -1.94 -2.68 116.42 115.71 1iur h ASP 47 Ca -0.07 -0.00 -0.35 0.00 -0.39 0.00 0.00 57.03 56.21 1iur h ASP 47 Cb 1.44 -0.02 0.01 0.00 0.68 0.00 0.00 39.33 41.45 1iur h ASP 47 CO 0.16 0.10 -1.71 0.11 -1.61 0.00 0.00 179.24 176.29 1iur h LYS 48 N 0.09 0.40 -6.57 0.28 1.79 -1.96 -3.44 116.57 107.15 1iur h LYS 48 Ca 0.02 -0.68 -0.56 0.00 -2.18 0.00 0.00 60.65 57.25 1iur h LYS 48 Cb 0.06 0.25 -0.07 0.00 -1.58 0.00 0.00 32.23 30.90 1iur h LYS 48 CO 0.00 1.33 0.92 -0.80 -1.08 0.00 0.00 179.45 179.82 1iur s ASN 49 N -7.31 6.68 0.00 0.86 -0.87 -0.67 -4.91 114.94 108.72 1iur s ASN 49 Ca -0.16 0.69 -0.19 0.00 -1.57 0.00 0.00 52.86 51.64 1iur s ASN 49 Cb 0.05 -2.55 -0.27 0.00 -0.02 0.00 0.00 41.25 38.47 1iur s ASN 49 CO 0.86 -1.17 1.05 1.55 -2.57 0.00 0.00 177.10 176.82 1iur h PRO 50 N 9.09 0.44 0.04 -0.60 0.13 -1.86 -3.39 132.00 135.85 1iur h PRO 50 Ca -0.23 -0.55 -0.00 0.00 -0.87 0.00 0.00 66.00 64.34 1iur h PRO 50 Cb 1.07 0.18 0.00 0.00 0.13 0.00 0.00 31.00 32.37 1iur h PRO 50 CO 1.09 1.21 -0.02 0.93 -0.23 0.00 0.00 178.00 180.98 1iur h GLU 51 N -0.08 -0.06 -5.29 0.86 4.39 -1.94 -3.40 114.58 109.07 1iur h GLU 51 Ca -0.12 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.43 1iur h GLU 51 Cb 1.54 0.01 -0.02 0.00 -0.10 0.00 0.00 28.75 30.18 1iur h GLU 51 CO 0.16 -0.01 0.49 -0.80 -1.16 0.00 0.00 179.01 177.68 1iur s ASN 52 N -5.50 4.15 -0.13 1.42 -0.87 -1.26 -4.66 114.94 108.09 1iur s ASN 52 Ca -0.01 -1.19 -0.15 0.00 -1.57 0.00 0.00 52.86 49.94 1iur s ASN 52 Cb 0.00 -2.59 -0.13 0.00 -0.02 0.00 0.00 41.25 38.51 1iur s ASN 52 CO 0.05 -3.98 0.33 -0.74 -2.57 0.00 0.00 177.10 170.19 1iur h HIS 53 N 10.91 0.00 0.06 2.20 2.76 -1.80 -3.21 115.15 126.06 1iur h HIS 53 Ca 0.10 0.00 -0.30 0.00 -2.20 0.00 0.00 60.37 57.96 1iur h HIS 53 Cb 0.97 0.00 -0.03 0.00 1.55 0.00 0.00 27.41 29.90 1iur h HIS 53 CO 1.11 0.58 -1.65 0.38 -1.30 0.00 0.00 177.93 177.04 1iur h ASP 54 N -1.00 0.19 -0.67 3.26 3.04 -1.98 -3.29 116.42 115.98 1iur h ASP 54 Ca -0.04 -0.35 -0.00 0.00 -3.24 0.00 0.00 57.03 53.40 1iur h ASP 54 Cb 0.61 -0.06 -0.03 0.00 -1.04 0.00 0.00 39.33 38.80 1iur h ASP 54 CO -0.02 1.30 0.41 0.40 -2.04 0.00 0.00 179.24 179.29 1iur h ILE 55 N 0.03 1.19 -0.17 4.15 5.03 -1.92 0.11 117.51 125.94 1iur h ILE 55 Ca -0.28 -0.43 -0.01 0.00 -0.12 0.00 0.00 64.86 64.02 1iur h ILE 55 Cb 2.00 0.26 -0.01 0.00 -3.03 0.00 0.00 36.82 36.04 1iur h ILE 55 CO 0.11 0.20 0.06 0.00 -0.68 0.00 0.00 178.15 177.83 1iur h ALA 56 N 1.21 0.22 -0.23 1.87 0.00 -1.70 -2.52 119.26 118.12 1iur h ALA 56 Ca 0.24 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.96 1iur h ALA 56 Cb -0.03 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1iur h ALA 56 CO -0.05 -0.16 -0.14 -0.97 0.00 0.00 0.00 179.25 177.93 1iur h ASN 57 N 0.10 0.36 0.29 0.00 -1.24 -1.58 -0.88 115.58 112.64 1iur h ASN 57 Ca 0.06 -0.09 -0.01 0.00 0.71 0.00 0.00 56.30 56.96 1iur h ASN 57 Cb 0.22 -0.10 0.00 0.00 0.73 0.00 0.00 38.32 39.17 1iur h ASN 57 CO -0.00 0.53 -0.14 -0.08 -1.29 0.00 0.00 177.43 176.45 1iur h GLU 58 N 0.35 -0.38 -0.09 6.67 4.81 -0.55 -1.39 114.58 124.01 1iur h GLU 58 Ca 0.07 0.03 -0.11 0.00 -0.13 0.00 0.00 59.36 59.21 1iur h GLU 58 Cb 0.46 0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.91 1iur h GLU 58 CO 0.03 -0.24 -0.46 0.28 -0.73 0.00 0.00 179.01 177.89 1iur h VAL 59 N -0.40 1.33 -0.82 0.32 2.07 -1.35 -3.04 116.25 114.35 1iur h VAL 59 Ca -0.04 -1.63 -0.02 0.00 0.82 0.00 0.00 66.70 65.83 1iur h VAL 59 Cb 0.31 1.77 -0.04 0.00 -1.52 0.00 0.00 31.29 31.81 1iur h VAL 59 CO 0.07 0.48 0.43 0.15 0.02 0.00 0.00 177.57 178.72 1iur h PHE 60 N 0.17 1.15 -0.06 1.57 3.04 -0.92 -0.54 116.94 121.37 1iur h PHE 60 Ca 0.01 -0.04 0.01 0.00 3.98 0.00 0.00 57.97 61.93 1iur h PHE 60 Cb 0.88 -0.36 -0.01 0.00 2.56 0.00 0.00 35.95 39.01 1iur h PHE 60 CO 0.01 0.82 0.00 -0.22 -2.02 0.00 0.00 178.31 176.90 1iur h LYS 61 N 1.15 0.02 -0.30 1.11 1.63 -1.14 -1.86 116.57 117.18 1iur h LYS 61 Ca 0.29 -0.00 -0.08 0.00 -0.85 0.00 0.00 60.65 60.00 1iur h LYS 61 Cb 0.07 -0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.68 1iur h LYS 61 CO -0.04 0.01 -0.17 1.25 -3.45 0.00 0.00 179.45 177.05 1iur h HIS 62 N 0.02 0.59 0.71 1.91 2.76 -1.52 -1.41 115.15 118.22 1iur h HIS 62 Ca 0.03 -0.11 -0.03 0.00 -2.20 0.00 0.00 60.37 58.06 1iur h HIS 62 Cb 0.03 -0.15 0.00 0.00 1.55 0.00 0.00 27.41 28.84 1iur h HIS 62 CO -0.11 0.68 -0.39 1.25 -1.30 0.00 0.00 177.93 178.06 1iur h LEU 63 N 0.49 -0.96 -0.25 0.26 5.85 -0.68 0.19 115.31 120.21 1iur h LEU 63 Ca 0.08 0.04 0.01 0.00 0.84 0.00 0.00 57.88 58.85 1iur h LEU 63 Cb 0.57 0.27 -0.01 0.00 0.37 0.00 0.00 40.66 41.86 1iur h LEU 63 CO 0.04 -0.63 0.16 1.56 -0.34 0.00 0.00 178.44 179.23 1iur h GLN 64 N -1.02 0.31 -0.06 1.25 4.20 -1.38 -1.85 115.11 116.57 1iur h GLN 64 Ca -0.10 -0.02 0.02 0.00 0.06 0.00 0.00 58.65 58.61 1iur h GLN 64 Cb 0.80 -0.07 -0.00 0.00 0.30 0.00 0.00 27.48 28.51 1iur h GLN 64 CO 0.13 0.21 0.05 -0.97 -0.67 0.00 0.00 178.83 177.58 1iur h ASN 65 N 0.32 0.00 0.95 1.46 -1.24 -1.23 0.86 115.58 116.70 1iur h ASN 65 Ca 0.10 0.00 0.00 0.00 0.71 0.00 0.00 56.30 57.11 1iur h ASN 65 Cb -0.02 0.00 0.00 0.00 0.73 0.00 0.00 38.32 39.03 1iur h ASN 65 CO -0.03 0.00 0.00 -0.62 -1.29 0.00 0.00 177.43 175.49 1iur n GLU 66 N -4.18 0.04 0.08 6.67 1.02 0.66 -3.46 120.64 121.48 1iur n GLU 66 Ca -0.02 0.10 -0.22 0.00 -0.02 0.00 0.00 57.16 57.00 1iur n GLU 66 Cb 0.15 -1.56 -0.15 0.00 -0.02 0.00 0.00 31.44 29.86 1iur n GLU 66 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1iur h ILE 67 N 0.00 1.29 -0.64 -3.67 1.08 -0.65 -3.31 117.51 111.60 1iur h ILE 67 Ca 0.00 -2.57 -0.05 0.00 -0.39 0.00 0.00 64.86 61.85 1iur h ILE 67 Cb 0.48 3.02 -0.03 0.00 -3.07 0.00 0.00 36.82 37.22 1iur h ILE 67 CO 0.00 0.77 0.21 -0.55 -0.69 0.00 0.00 178.15 177.89 1iur h ASN 68 N -0.11 0.89 -0.18 1.72 -1.07 -1.58 0.80 115.58 116.04 1iur h ASN 68 Ca -0.23 -0.14 0.02 0.00 0.07 0.00 0.00 56.30 56.01 1iur h ASN 68 Cb 1.91 -0.23 -0.01 0.00 -2.07 0.00 0.00 38.32 37.92 1iur h ASN 68 CO 0.19 0.82 0.12 0.08 0.07 0.00 0.00 177.43 178.71 1iur h ARG 69 N 0.93 0.16 0.02 4.14 0.11 -1.68 0.44 114.38 118.50 1iur h ARG 69 Ca 0.21 -0.01 -0.36 0.00 0.10 0.00 0.00 59.98 59.93 1iur h ARG 69 Cb 0.24 -0.04 -0.05 0.00 1.11 0.00 0.00 29.97 31.24 1iur h ARG 69 CO -0.01 0.10 -2.00 1.28 0.10 0.00 0.00 179.97 179.45 1iur n LEU 70 N -4.51 2.20 0.26 0.08 4.77 -0.86 -3.51 117.00 115.43 1iur n LEU 70 Ca 0.00 0.27 0.08 0.00 -0.03 0.00 0.00 56.01 56.34 1iur n LEU 70 Cb 0.14 -0.94 0.63 0.00 -2.33 0.00 0.00 43.42 40.93 1iur n LEU 70 CO 0.35 0.58 1.05 -0.08 -1.33 0.00 0.00 177.39 177.96 1iur h GLU 71 N -0.66 0.00 0.12 3.23 4.22 0.72 0.23 114.58 122.44 1iur h GLU 71 Ca -0.51 0.00 -0.01 0.00 0.08 0.00 0.00 59.36 58.92 1iur h GLU 71 Cb 1.62 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.88 1iur h GLU 71 CO -0.21 0.02 -0.06 -0.22 -2.18 0.00 0.00 179.01 176.36 1iur h LYS 72 N 0.00 -0.16 -0.07 1.92 3.11 -0.30 -3.30 116.57 117.77 1iur h LYS 72 Ca -0.00 0.01 0.02 0.00 -2.81 0.00 0.00 60.65 57.87 1iur h LYS 72 Cb 0.03 0.04 -0.00 0.00 -1.00 0.00 0.00 32.23 31.30 1iur h LYS 72 CO 0.00 -0.10 0.08 1.96 -2.81 0.00 0.00 179.45 178.57 1iur h GLN 73 N -0.70 0.00 -1.28 1.90 4.20 -1.58 -1.82 115.11 115.82 1iur h GLN 73 Ca -0.02 0.00 -0.54 0.00 0.06 0.00 0.00 58.65 58.16 1iur h GLN 73 Cb 0.12 0.00 -0.23 0.00 0.30 0.00 0.00 27.48 27.68 1iur h GLN 73 CO 0.03 0.00 0.69 0.00 -0.67 0.00 0.00 178.83 178.87 1iur n ALA 74 N -2.34 5.87 0.00 3.87 0.00 0.81 -4.21 120.51 124.53 1iur n ALA 74 Ca -0.01 -2.77 0.00 0.00 0.00 0.00 0.00 53.44 50.66 1iur n ALA 74 Cb 0.17 -1.64 0.00 0.00 0.00 0.00 0.00 19.45 17.98 1iur n ALA 74 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1iur n PHE 75 N -0.34 0.00 0.26 0.00 7.35 -0.69 -4.88 117.46 119.16 1iur n PHE 75 Ca 0.49 0.00 -0.10 0.00 -0.76 0.00 0.00 57.45 57.08 1iur n PHE 75 Cb 0.61 0.36 -0.05 0.00 0.35 0.00 0.00 39.48 40.74 1iur n PHE 75 CO 0.00 0.00 0.00 -0.07 -0.76 0.00 0.00 176.76 175.93 1iur h LEU 76 N 0.00 -0.56 -0.91 -2.13 4.07 -1.73 -3.50 115.31 110.55 1iur h LEU 76 Ca 0.00 0.02 0.00 0.00 0.08 0.00 0.00 57.88 57.98 1iur h LEU 76 Cb 0.05 0.15 0.00 0.00 1.08 0.00 0.00 40.66 41.94 1iur h LEU 76 CO 0.00 -0.38 -0.81 0.47 -1.08 0.00 0.00 178.44 176.64 1iur n ASP 77 N -3.89 -7.93 -4.27 -0.43 8.00 -1.26 -4.84 116.55 101.93 1iur n ASP 77 Ca -0.08 1.12 -0.44 0.00 0.71 0.00 0.00 54.79 56.10 1iur n ASP 77 Cb 0.26 -4.18 -0.06 0.00 -0.02 0.00 0.00 41.12 37.12 1iur n ASP 77 CO 0.00 0.00 0.00 -1.10 -0.39 0.00 0.00 177.20 175.71 1iur s GLN 78 N -3.68 2.93 0.13 -1.24 -0.21 -1.26 -5.05 119.66 111.28 1iur s GLN 78 Ca 0.00 -1.94 0.10 0.00 0.02 0.00 0.00 55.36 53.54 1iur s GLN 78 Cb 0.00 -4.18 -0.04 0.00 1.00 0.00 0.00 33.01 29.80 1iur s GLN 78 CO 0.00 -1.27 -0.24 1.21 -2.12 0.00 0.00 175.29 172.86 1iur s ASN 79 N 2.82 3.04 0.33 5.90 2.47 -1.26 -5.15 114.94 123.10 1iur s ASN 79 Ca 0.08 -0.74 0.03 0.00 0.42 0.00 0.00 52.86 52.65 1iur s ASN 79 Cb -0.24 -0.19 -0.04 0.00 -1.45 0.00 0.00 41.25 39.33 1iur s ASN 79 CO -0.01 0.13 0.12 0.00 -3.72 0.00 0.00 177.10 173.62 1iur s ALA 80 N -1.16 2.30 -0.24 1.71 0.00 -1.26 -5.14 121.76 117.96 1iur s ALA 80 Ca 0.12 -1.68 0.01 0.00 0.00 0.00 0.00 51.96 50.41 1iur s ALA 80 Cb -0.10 0.92 0.06 0.00 0.00 0.00 0.00 23.12 24.01 1iur s ALA 80 CO 0.06 -0.41 -0.04 -0.51 0.00 0.00 0.00 175.76 174.85 1iur s ASP 81 N -3.46 3.88 0.00 0.00 1.11 -1.26 -4.85 116.67 112.09 1iur s ASP 81 Ca 0.33 -1.23 0.00 0.00 0.18 0.00 0.00 52.55 51.83 1iur s ASP 81 Cb 0.05 -1.17 0.00 0.00 1.07 0.00 0.00 42.92 42.87 1iur s ASP 81 CO 0.16 -0.25 0.00 -1.14 1.18 0.00 0.00 175.17 175.12 1iur n ARG 82 N 4.67 0.00 0.07 8.23 0.00 -1.26 -4.98 116.66 123.39 1iur n ARG 82 Ca -0.11 0.00 -0.13 0.00 -0.00 0.00 0.00 57.85 57.62 1iur n ARG 82 Cb 0.44 0.00 -0.07 0.00 0.00 0.00 0.00 32.46 32.83 1iur n ARG 82 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1iur h ALA 83 N 0.00 -0.09 -2.33 5.13 0.00 -2.05 -3.39 119.26 116.53 1iur h ALA 83 Ca 0.00 -0.02 -0.62 0.00 0.00 0.00 0.00 54.91 54.27 1iur h ALA 83 Cb 0.00 0.03 -0.12 0.00 0.00 0.00 0.00 17.79 17.70 1iur h ALA 83 CO 0.00 -0.55 0.22 0.45 0.00 0.00 0.00 179.25 179.37 1iur s SER 84 N -5.12 6.52 0.25 0.00 0.15 -1.26 -4.83 113.70 109.41 1iur s SER 84 Ca -0.13 0.40 0.00 0.00 0.70 0.00 0.00 55.95 56.91 1iur s SER 84 Cb 0.06 -2.35 0.00 0.00 -1.71 0.00 0.00 66.02 62.02 1iur s SER 84 CO 0.66 -0.56 0.00 -1.14 1.20 0.00 0.00 173.24 173.40 1iur n ARG 85 N 6.04 0.00 -3.96 5.44 3.00 -1.26 -5.04 116.66 120.88 1iur n ARG 85 Ca 0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 57.85 57.76 1iur n ARG 85 Cb 0.49 -0.12 -0.07 0.00 0.00 0.00 0.00 32.46 32.76 1iur n ARG 85 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 1iur s ARG 86 N -1.99 1.09 0.54 -0.14 6.06 -1.26 -5.13 118.95 118.12 1iur s ARG 86 Ca 0.00 -1.16 0.00 0.00 -2.50 0.00 0.00 55.73 52.07 1iur s ARG 86 Cb 0.00 0.36 0.00 0.00 0.06 0.00 0.00 34.95 35.37 1iur s ARG 86 CO 0.00 -0.38 0.00 2.41 -2.50 0.00 0.00 175.30 174.83 1iur n THR 87 N -0.18 -0.36 1.37 4.11 -1.04 -1.26 -5.22 114.28 111.69 1iur n THR 87 Ca -0.08 0.67 0.11 0.00 -2.04 0.00 0.00 64.05 62.70 1iur n THR 87 Cb 0.63 -1.16 0.65 0.00 -1.82 0.00 0.00 70.33 68.63 1iur n THR 87 CO 0.00 0.00 0.00 0.49 -0.64 0.00 0.00 175.07 174.92